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module load StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 amber/20.9-20.15 | module load StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 amber/20.9-20.15 | ||
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module load StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 amber/20.9-20.15 | module load StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 amber/20.9-20.15 | ||
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Provides all MD programs available in ambertools/20 plus pmemd (serial), pmemd.MPI (parallel), pmemd.cuda (single GPU), and pmemd.cuda.MPI (multi - GPU) | Provides all MD programs available in ambertools/20 plus pmemd (serial), pmemd.MPI (parallel), pmemd.cuda (single GPU), and pmemd.cuda.MPI (multi - GPU) | ||
=== Using AMBER on Narval === | |||
AMBER modules compiled with cuda version < 11.4 do not work on A100 GPUs. Use amber/20.12-20.15 module on Narval. | |||
Example submission script for a single-GPU job with amber/20.12-20.15: | |||
#!/bin/bash | |||
#SBATCH --cpus-per-task=1 --gpus-per-node=1 --mem-per-cpu=2000 --time=10:0:0 | |||
module purge | |||
module load StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 amber/20.12-20.15 | |||
pmemd.cuda -O -i input.in -p topol.parm7 -c coord.rst7 -o output.mdout -r restart.rst7 | |||
==Loading Amber 18== <!--T:18--> | ==Loading Amber 18== <!--T:18--> | ||